S572-0647 Screening compound: 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-2-(3-pyridyl)-1-ethanone

S572-0647 Screening compound: 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-2-(3-pyridyl)-1-ethanone
S572-0647 Screening compound: 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-2-(3-pyridyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0647
1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-2-(3-pyridyl)-1-ethanone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S572-0647

Molecular Formula

C22H19FN4O (C22 H19 FN4 O)

Compound Name

1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-2-(3-pyridyl)-1-ethanone

IUPAC name

1-[(1R9S)-5-(4-fluorophenyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-trien-12-yl]-2-(pyridin-3-yl)ethan-1-one

SMILES

O=C(Cc1cnccc1)N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1

InChI

InChI=1S/C22H19FN4O/c23-16-5-3-15(4-6-16)22-25-13-18-19(26-22)11-17-7-8-20(18)27(17)21(28)10-14-2-1-9-24-12-14/h1-6,9,12-13,17,20H,7-8,10-11H2/t17-,20-/m0/s1

InChI Key

FNLVNDWUDGHYLU-PXNSSMCTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.607

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-2.43

Polar Surface Area

44.623

Acid Dissociation Constant (pKa)

15.66

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.27

S572-0647 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Natural-Product-Based Library (3730 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Akt-Targeted Library (14764 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Structure:
  • Pool
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S572-0647 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0647?
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What is the minimum amount of S572-0647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0647
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0647
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S572-0647 available by request